N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 456134
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)CC)C)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4/c1-3-20-22-11-16(12-23-20)13-24(2)18-8-6-10-25(15-18)14-17-7-4-5-9-19(17)21/h4-5,7,9,11-12,18H,3,6,8,10,13-15H2,1-2H3
• InChIKey: BBJPWNLUDVYQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[(2-ethyl-5-pyrimidinyl)methyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44472945
• LogD (pH = 7.4): 2.265285
• Log P: 3.4451365
• 摩尔折射率: 100.5756 cm^3
• 极化性: 38.439182 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -1.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5